REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ak1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVSFKRYELP PLPYNYNALE PYIIEEIMKL HHQKHHNTYV KGANAALEKI DATA SEQUENCE EKHLKGEIQI DVRAVMRDFS FNYAGHIMHT IFWPNMAPPG KGGGTPGGRV DATA SEQUENCE ADLIEKQFGG FEKFKALFSA AAKTVEGVGW GVLAFDPLTE ELRILQVEKH DATA SEQUENCE NVLMTAGLVP ILVIDVWEHA YYLQYKNDRG SYVENWWNVV NWDDVEKRLE DATA SEQUENCE QALNNAKPLY LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 V N 1.449 121.368 119.914 0.008 0.000 2.448 2 V HA 0.374 4.509 4.120 0.026 0.000 0.295 2 V C 0.287 176.388 176.094 0.011 0.000 1.025 2 V CA -0.617 61.683 62.300 -0.000 0.000 0.859 2 V CB 1.836 33.656 31.823 -0.005 0.000 0.988 2 V HN 0.917 nan 8.190 nan 0.000 0.431 3 S N 4.983 120.674 115.700 -0.015 0.000 2.546 3 S HA 0.196 4.681 4.470 0.026 0.000 0.290 3 S C 0.110 174.666 174.600 -0.075 0.000 1.290 3 S CA -0.529 57.653 58.200 -0.030 0.000 1.069 3 S CB -0.215 62.913 63.200 -0.121 0.000 0.846 3 S HN 0.591 nan 8.310 nan 0.000 0.495 4 F N 3.460 123.391 119.950 -0.031 0.000 2.646 4 F HA 0.238 4.781 4.527 0.026 0.000 0.363 4 F C 0.474 176.229 175.800 -0.074 0.000 1.143 4 F CA -0.553 57.416 58.000 -0.052 0.000 1.356 4 F CB 0.258 39.228 39.000 -0.051 0.000 1.055 4 F HN 0.517 nan 8.300 nan 0.000 0.606 5 K N 3.504 123.889 120.400 -0.026 0.000 2.383 5 K HA 0.173 4.509 4.320 0.026 0.000 0.286 5 K C -0.114 176.401 176.600 -0.141 0.000 1.051 5 K CA -0.501 55.710 56.287 -0.126 0.000 0.974 5 K CB 0.393 32.858 32.500 -0.059 0.000 0.968 5 K HN 0.707 nan 8.250 nan 0.000 0.475 6 R N 2.699 123.064 120.500 -0.224 0.000 2.643 6 R HA 0.085 4.441 4.340 0.026 0.000 0.270 6 R C -0.730 175.511 176.300 -0.097 0.000 1.061 6 R CA 0.232 56.277 56.100 -0.091 0.000 1.107 6 R CB 0.215 30.460 30.300 -0.092 0.000 0.999 6 R HN 0.439 nan 8.270 nan 0.000 0.460 7 Y N 0.689 121.118 120.300 0.214 0.000 2.301 7 Y HA 0.232 4.798 4.550 0.027 0.000 0.328 7 Y C 0.561 176.453 175.900 -0.013 0.000 1.242 7 Y CA 0.135 58.301 58.100 0.110 0.000 1.323 7 Y CB 0.954 39.429 38.460 0.023 0.000 1.266 7 Y HN 0.406 nan 8.280 nan 0.000 0.527 8 E N 1.473 121.754 120.200 0.135 0.000 2.317 8 E HA 0.293 4.659 4.350 0.026 0.000 0.270 8 E C -1.703 174.896 176.600 -0.001 0.000 0.885 8 E CA -1.300 55.120 56.400 0.032 0.000 0.760 8 E CB 2.403 32.134 29.700 0.051 0.000 1.227 8 E HN 0.377 nan 8.360 nan 0.000 0.434 9 L N 4.896 126.055 121.223 -0.106 0.000 2.433 9 L HA 0.226 4.582 4.340 0.026 0.000 0.275 9 L C -2.181 174.666 176.870 -0.038 0.000 1.128 9 L CA -0.932 53.790 54.840 -0.196 0.000 0.875 9 L CB 0.010 41.872 42.059 -0.329 0.000 1.171 9 L HN 0.334 nan 8.230 nan 0.000 0.463 10 P HA 0.347 nan 4.420 nan 0.000 0.277 10 P C -2.822 174.547 177.300 0.115 0.000 1.240 10 P CA -1.445 61.729 63.100 0.123 0.000 0.798 10 P CB 0.175 32.001 31.700 0.210 0.000 0.979 11 P HA 0.147 nan 4.420 nan 0.000 0.276 11 P C -0.223 176.867 177.300 -0.349 0.000 1.244 11 P CA -0.454 62.579 63.100 -0.112 0.000 0.801 11 P CB 0.491 32.115 31.700 -0.127 0.000 1.006 12 L N 3.606 124.380 121.223 -0.749 0.000 2.483 12 L HA 0.109 4.464 4.340 0.026 0.000 0.276 12 L C -1.238 175.181 176.870 -0.752 0.000 1.213 12 L CA -1.148 53.104 54.840 -0.981 0.000 0.843 12 L CB -0.801 40.503 42.059 -1.258 0.000 1.107 12 L HN 0.356 nan 8.230 nan 0.000 0.487 13 P HA 0.043 nan 4.420 nan 0.000 0.249 13 P C -1.598 175.472 177.300 -0.384 0.000 1.241 13 P CA 0.585 63.381 63.100 -0.505 0.000 0.781 13 P CB -0.030 31.484 31.700 -0.311 0.000 1.088 14 Y N -4.152 116.035 120.300 -0.189 0.000 2.656 14 Y HA 0.391 4.958 4.550 0.028 0.000 0.334 14 Y C -0.295 175.455 175.900 -0.250 0.000 1.179 14 Y CA -2.076 55.927 58.100 -0.163 0.000 1.050 14 Y CB -0.110 38.288 38.460 -0.103 0.000 1.308 14 Y HN -0.345 nan 8.280 nan 0.000 0.456 15 N N 0.076 118.798 118.700 0.037 0.000 2.381 15 N HA -0.003 4.752 4.740 0.026 0.000 0.241 15 N C -0.101 175.406 175.510 -0.004 0.000 1.279 15 N CA -0.192 52.819 53.050 -0.065 0.000 0.896 15 N CB 0.431 38.925 38.487 0.012 0.000 1.118 15 N HN 0.639 nan 8.380 nan 0.000 0.438 16 Y N 0.321 120.656 120.300 0.058 0.000 2.403 16 Y HA -0.138 4.426 4.550 0.024 0.000 0.291 16 Y C 1.768 177.725 175.900 0.096 0.000 1.143 16 Y CA 0.882 59.024 58.100 0.071 0.000 1.257 16 Y CB -0.287 38.200 38.460 0.044 0.000 0.984 16 Y HN 0.604 nan 8.280 nan 0.000 0.550 17 N N -0.694 118.129 118.700 0.206 0.000 2.203 17 N HA 0.168 4.924 4.740 0.026 0.000 0.207 17 N C 1.160 176.724 175.510 0.090 0.000 1.130 17 N CA 0.666 53.801 53.050 0.142 0.000 0.861 17 N CB -0.354 38.199 38.487 0.110 0.000 1.005 17 N HN 0.125 nan 8.380 nan 0.000 0.507 18 A N 0.334 123.196 122.820 0.069 0.000 2.119 18 A HA 0.197 4.533 4.320 0.026 0.000 0.216 18 A C 1.727 179.277 177.584 -0.057 0.000 1.152 18 A CA 0.406 52.441 52.037 -0.002 0.000 0.708 18 A CB -0.315 18.677 19.000 -0.013 0.000 0.805 18 A HN 0.305 nan 8.150 nan 0.000 0.460 19 L N -0.176 121.030 121.223 -0.028 0.000 2.667 19 L HA 0.162 4.517 4.340 0.026 0.000 0.232 19 L C 0.059 177.026 176.870 0.161 0.000 1.138 19 L CA -0.222 54.631 54.840 0.021 0.000 0.921 19 L CB -0.115 41.949 42.059 0.007 0.000 1.180 19 L HN 0.350 nan 8.230 nan 0.000 0.487 20 E N 1.899 122.162 120.200 0.105 0.000 2.383 20 E HA 0.046 4.411 4.350 0.026 0.000 0.264 20 E C -1.371 175.208 176.600 -0.035 0.000 1.050 20 E CA -1.381 55.054 56.400 0.057 0.000 0.896 20 E CB 0.805 30.529 29.700 0.039 0.000 0.982 20 E HN -0.013 nan 8.360 nan 0.000 0.424 21 P HA -0.060 nan 4.420 nan 0.000 0.249 21 P C 0.330 177.547 177.300 -0.139 0.000 1.229 21 P CA 0.811 63.781 63.100 -0.217 0.000 0.788 21 P CB 0.130 31.651 31.700 -0.298 0.000 1.072 22 Y N 0.711 121.108 120.300 0.162 0.000 2.242 22 Y HA 0.040 4.601 4.550 0.017 0.000 0.291 22 Y C 1.530 177.664 175.900 0.391 0.000 1.137 22 Y CA 0.605 58.863 58.100 0.263 0.000 1.181 22 Y CB -0.233 38.343 38.460 0.193 0.000 0.989 22 Y HN -0.158 nan 8.280 nan 0.000 0.527 23 I N 1.246 122.085 120.570 0.448 0.000 2.497 23 I HA 0.228 4.414 4.170 0.026 0.000 0.284 23 I C -0.504 175.794 176.117 0.302 0.000 1.060 23 I CA -1.117 60.456 61.300 0.456 0.000 1.071 23 I CB 1.567 39.889 38.000 0.536 0.000 1.216 23 I HN -0.040 nan 8.210 nan 0.000 0.442 24 I N 1.668 122.382 120.570 0.239 0.000 2.938 24 I HA 0.165 4.350 4.170 0.026 0.000 0.285 24 I C 1.289 177.519 176.117 0.188 0.000 1.182 24 I CA -0.055 61.341 61.300 0.160 0.000 1.388 24 I CB 0.750 38.807 38.000 0.095 0.000 1.390 24 I HN 0.762 nan 8.210 nan 0.000 0.600 25 E N 2.005 122.293 120.200 0.146 0.000 2.077 25 E HA -0.270 4.096 4.350 0.026 0.000 0.193 25 E C 1.841 178.514 176.600 0.121 0.000 0.989 25 E CA 1.743 58.236 56.400 0.155 0.000 0.800 25 E CB 0.020 29.791 29.700 0.118 0.000 0.746 25 E HN 0.872 nan 8.360 nan 0.000 0.452 26 E N 0.262 120.517 120.200 0.090 0.000 2.118 26 E HA -0.205 4.161 4.350 0.026 0.000 0.195 26 E C 2.156 178.824 176.600 0.113 0.000 0.992 26 E CA 1.173 57.611 56.400 0.063 0.000 0.804 26 E CB -0.069 29.664 29.700 0.055 0.000 0.741 26 E HN 0.357 nan 8.360 nan 0.000 0.458 27 I N 0.436 121.117 120.570 0.185 0.000 2.142 27 I HA -0.298 3.887 4.170 0.026 0.000 0.240 27 I C 2.499 178.849 176.117 0.388 0.000 1.078 27 I CA 0.779 62.244 61.300 0.276 0.000 1.343 27 I CB -0.246 37.942 38.000 0.313 0.000 1.046 27 I HN 0.236 nan 8.210 nan 0.000 0.405 28 M N 0.372 120.208 119.600 0.393 0.000 2.108 28 M HA -0.197 4.298 4.480 0.026 0.000 0.261 28 M C 2.221 178.729 176.300 0.346 0.000 1.066 28 M CA 1.703 57.286 55.300 0.472 0.000 1.107 28 M CB -1.161 31.722 32.600 0.471 0.000 1.356 28 M HN 0.164 nan 8.290 nan 0.000 0.406 29 K N 0.096 120.508 120.400 0.020 0.000 1.985 29 K HA -0.114 4.221 4.320 0.026 0.000 0.210 29 K C 2.118 178.679 176.600 -0.066 0.000 1.047 29 K CA 1.146 57.190 56.287 -0.405 0.000 0.932 29 K CB -0.738 31.491 32.500 -0.451 0.000 0.716 29 K HN 0.199 nan 8.250 nan 0.000 0.439 30 L N 0.708 121.962 121.223 0.051 0.000 2.012 30 L HA -0.183 4.173 4.340 0.026 0.000 0.210 30 L C 2.443 179.468 176.870 0.258 0.000 1.073 30 L CA 1.727 56.620 54.840 0.089 0.000 0.748 30 L CB -1.200 40.934 42.059 0.124 0.000 0.891 30 L HN 0.391 nan 8.230 nan 0.000 0.431 31 H N -2.150 117.130 119.070 0.351 0.000 2.352 31 H HA -0.212 4.358 4.556 0.025 0.000 0.299 31 H C 2.406 178.075 175.328 0.568 0.000 1.097 31 H CA 1.731 58.100 56.048 0.536 0.000 1.311 31 H CB 0.225 30.435 29.762 0.747 0.000 1.377 31 H HN 0.430 nan 8.280 nan 0.000 0.504 32 H N 0.100 119.433 119.070 0.439 0.000 2.317 32 H HA -0.054 4.517 4.556 0.026 0.000 0.304 32 H C 1.974 177.374 175.328 0.119 0.000 1.067 32 H CA 1.317 57.507 56.048 0.236 0.000 1.352 32 H CB 0.370 30.109 29.762 -0.038 0.000 1.398 32 H HN 0.505 nan 8.280 nan 0.000 0.510 33 Q N -0.281 119.513 119.800 -0.009 0.000 2.245 33 Q HA -0.043 4.313 4.340 0.026 0.000 0.201 33 Q C 1.895 177.782 176.000 -0.187 0.000 0.955 33 Q CA 0.627 56.339 55.803 -0.153 0.000 0.870 33 Q CB 0.537 29.216 28.738 -0.099 0.000 0.945 33 Q HN 0.283 nan 8.270 nan 0.000 0.461 34 K N -0.578 119.703 120.400 -0.200 0.000 2.214 34 K HA 0.092 4.428 4.320 0.026 0.000 0.210 34 K C 1.915 178.239 176.600 -0.459 0.000 1.036 34 K CA 0.721 56.794 56.287 -0.356 0.000 0.958 34 K CB -0.290 31.919 32.500 -0.484 0.000 0.973 34 K HN 0.225 nan 8.250 nan 0.000 0.466 35 H N 0.359 119.276 119.070 -0.255 0.000 2.284 35 H HA -0.047 4.526 4.556 0.029 0.000 0.304 35 H C 2.228 177.113 175.328 -0.738 0.000 1.069 35 H CA 1.529 57.267 56.048 -0.518 0.000 1.327 35 H CB -0.474 28.936 29.762 -0.586 0.000 1.387 35 H HN 0.428 nan 8.280 nan 0.000 0.498 36 H N 0.730 119.610 119.070 -0.316 0.000 2.353 36 H HA -0.176 4.396 4.556 0.027 0.000 0.298 36 H C 2.341 177.489 175.328 -0.299 0.000 1.103 36 H CA 1.209 57.073 56.048 -0.306 0.000 1.293 36 H CB 0.258 30.062 29.762 0.069 0.000 1.372 36 H HN 0.170 nan 8.280 nan 0.000 0.501 37 N N -0.370 118.198 118.700 -0.219 0.000 2.149 37 N HA -0.131 4.624 4.740 0.026 0.000 0.188 37 N C 1.748 177.128 175.510 -0.216 0.000 1.019 37 N CA 1.979 54.875 53.050 -0.256 0.000 0.857 37 N CB -0.320 38.015 38.487 -0.253 0.000 0.997 37 N HN 0.265 nan 8.380 nan 0.000 0.426 38 T N -0.430 113.935 114.554 -0.315 0.000 2.788 38 T HA -0.119 4.246 4.350 0.026 0.000 0.268 38 T C 1.154 175.781 174.700 -0.122 0.000 1.044 38 T CA 1.334 63.282 62.100 -0.255 0.000 1.139 38 T CB -0.401 68.271 68.868 -0.328 0.000 0.867 38 T HN 0.299 nan 8.240 nan 0.000 0.454 39 Y N 0.931 121.242 120.300 0.018 0.000 2.263 39 Y HA 0.024 4.589 4.550 0.025 0.000 0.292 39 Y C 2.556 178.430 175.900 -0.042 0.000 1.130 39 Y CA -0.599 57.494 58.100 -0.011 0.000 1.179 39 Y CB -1.416 36.967 38.460 -0.127 0.000 0.998 39 Y HN 0.011 nan 8.280 nan 0.000 0.532 40 V N 0.602 120.534 119.914 0.030 0.000 2.255 40 V HA -0.328 3.808 4.120 0.026 0.000 0.247 40 V C 2.225 178.331 176.094 0.020 0.000 1.051 40 V CA 2.157 64.383 62.300 -0.123 0.000 1.018 40 V CB -0.646 31.036 31.823 -0.235 0.000 0.641 40 V HN 0.349 nan 8.190 nan 0.000 0.445 41 K N 0.214 120.626 120.400 0.019 0.000 2.057 41 K HA -0.110 4.226 4.320 0.026 0.000 0.207 41 K C 2.270 178.941 176.600 0.119 0.000 1.049 41 K CA 1.477 57.800 56.287 0.060 0.000 0.931 41 K CB -0.699 31.812 32.500 0.017 0.000 0.714 41 K HN 0.561 nan 8.250 nan 0.000 0.440 42 G N 1.146 110.030 108.800 0.140 0.000 2.418 42 G HA2 -0.260 3.716 3.960 0.026 0.000 0.217 42 G HA3 -0.260 3.716 3.960 0.026 0.000 0.217 42 G C 1.623 176.650 174.900 0.211 0.000 1.158 42 G CA 0.951 46.166 45.100 0.192 0.000 0.771 42 G HN 0.354 nan 8.290 nan 0.000 0.545 43 A N 1.333 124.272 122.820 0.199 0.000 1.877 43 A HA -0.087 4.249 4.320 0.026 0.000 0.216 43 A C 2.305 180.116 177.584 0.378 0.000 1.186 43 A CA 1.872 54.063 52.037 0.257 0.000 0.620 43 A CB -0.462 18.592 19.000 0.091 0.000 0.822 43 A HN 0.338 nan 8.150 nan 0.000 0.443 44 N N 0.554 119.474 118.700 0.366 0.000 2.120 44 N HA -0.112 4.644 4.740 0.026 0.000 0.188 44 N C 1.893 177.541 175.510 0.229 0.000 1.024 44 N CA 1.600 54.871 53.050 0.368 0.000 0.852 44 N CB -0.645 38.078 38.487 0.393 0.000 1.003 44 N HN 0.466 nan 8.380 nan 0.000 0.424 45 A N 1.005 123.942 122.820 0.195 0.000 1.908 45 A HA -0.010 4.326 4.320 0.026 0.000 0.218 45 A C 2.367 180.015 177.584 0.108 0.000 1.181 45 A CA 1.987 54.113 52.037 0.147 0.000 0.627 45 A CB -0.803 18.275 19.000 0.131 0.000 0.818 45 A HN 0.327 nan 8.150 nan 0.000 0.445 46 A N -0.382 122.516 122.820 0.131 0.000 1.898 46 A HA -0.002 4.333 4.320 0.026 0.000 0.216 46 A C 2.138 179.710 177.584 -0.020 0.000 1.181 46 A CA 1.434 53.539 52.037 0.113 0.000 0.620 46 A CB -0.529 18.621 19.000 0.250 0.000 0.819 46 A HN 0.472 nan 8.150 nan 0.000 0.442 47 L N -0.614 120.511 121.223 -0.163 0.000 2.156 47 L HA -0.121 4.235 4.340 0.026 0.000 0.208 47 L C 2.524 179.133 176.870 -0.436 0.000 1.095 47 L CA 0.870 55.373 54.840 -0.561 0.000 0.770 47 L CB -0.506 40.783 42.059 -1.282 0.000 0.914 47 L HN 0.387 nan 8.230 nan 0.000 0.439 48 E N 0.689 120.810 120.200 -0.132 0.000 2.077 48 E HA -0.207 4.159 4.350 0.026 0.000 0.193 48 E C 2.096 178.749 176.600 0.087 0.000 0.989 48 E CA 1.118 57.612 56.400 0.155 0.000 0.800 48 E CB -0.043 29.785 29.700 0.213 0.000 0.746 48 E HN 0.510 nan 8.360 nan 0.000 0.452 49 K N 0.487 120.914 120.400 0.045 0.000 2.057 49 K HA -0.055 4.280 4.320 0.026 0.000 0.206 49 K C 2.361 178.990 176.600 0.048 0.000 1.050 49 K CA 0.885 57.200 56.287 0.047 0.000 0.935 49 K CB -0.186 32.335 32.500 0.035 0.000 0.715 49 K HN 0.094 nan 8.250 nan 0.000 0.439 50 I N 1.316 121.886 120.570 -0.000 0.000 2.208 50 I HA -0.290 3.896 4.170 0.026 0.000 0.245 50 I C 2.674 178.832 176.117 0.067 0.000 1.097 50 I CA 1.311 62.618 61.300 0.013 0.000 1.363 50 I CB -0.237 37.709 38.000 -0.090 0.000 1.051 50 I HN 0.299 nan 8.210 nan 0.000 0.413 51 E N 1.536 121.767 120.200 0.053 0.000 2.051 51 E HA -0.259 4.107 4.350 0.026 0.000 0.192 51 E C 2.158 178.809 176.600 0.085 0.000 0.991 51 E CA 1.359 57.815 56.400 0.093 0.000 0.799 51 E CB 0.071 29.877 29.700 0.176 0.000 0.748 51 E HN 0.377 nan 8.360 nan 0.000 0.449 52 K N -0.619 119.838 120.400 0.094 0.000 2.103 52 K HA -0.231 4.105 4.320 0.026 0.000 0.207 52 K C 2.250 178.901 176.600 0.086 0.000 1.048 52 K CA 1.614 57.950 56.287 0.081 0.000 0.930 52 K CB -0.330 32.219 32.500 0.082 0.000 0.716 52 K HN 0.281 nan 8.250 nan 0.000 0.444 53 H N 1.040 120.118 119.070 0.014 0.000 2.326 53 H HA -0.005 4.567 4.556 0.026 0.000 0.301 53 H C 1.811 177.142 175.328 0.005 0.000 1.081 53 H CA 1.423 57.475 56.048 0.007 0.000 1.334 53 H CB -0.193 29.569 29.762 -0.001 0.000 1.385 53 H HN 0.021 nan 8.280 nan 0.000 0.504 54 L N 0.169 121.332 121.223 -0.099 0.000 2.127 54 L HA -0.162 4.194 4.340 0.026 0.000 0.211 54 L C 2.113 178.916 176.870 -0.111 0.000 1.089 54 L CA 1.531 56.290 54.840 -0.135 0.000 0.757 54 L CB -0.279 41.766 42.059 -0.025 0.000 0.899 54 L HN 0.273 nan 8.230 nan 0.000 0.434 55 K N -0.120 120.246 120.400 -0.057 0.000 2.525 55 K HA 0.075 4.410 4.320 0.026 0.000 0.192 55 K C 1.273 177.840 176.600 -0.054 0.000 1.029 55 K CA 0.566 56.831 56.287 -0.038 0.000 1.029 55 K CB 0.076 32.575 32.500 -0.002 0.000 0.814 55 K HN 0.409 nan 8.250 nan 0.000 0.503 56 G N 1.693 110.432 108.800 -0.102 0.000 2.155 56 G HA2 -0.320 3.656 3.960 0.026 0.000 0.257 56 G HA3 -0.320 3.656 3.960 0.026 0.000 0.257 56 G C 0.542 175.425 174.900 -0.028 0.000 0.983 56 G CA 0.710 45.755 45.100 -0.091 0.000 0.676 56 G HN 0.471 nan 8.290 nan 0.000 0.528 57 E N -0.544 119.654 120.200 -0.003 0.000 2.122 57 E HA 0.231 4.597 4.350 0.026 0.000 0.190 57 E C 1.548 178.172 176.600 0.039 0.000 0.977 57 E CA 1.096 57.508 56.400 0.019 0.000 0.820 57 E CB 0.185 29.900 29.700 0.024 0.000 0.770 57 E HN 0.896 nan 8.360 nan 0.000 0.462 58 I N -2.177 118.434 120.570 0.068 0.000 2.892 58 I HA 0.366 4.552 4.170 0.026 0.000 0.306 58 I C -0.788 175.432 176.117 0.171 0.000 1.078 58 I CA -1.273 60.082 61.300 0.092 0.000 1.032 58 I CB 1.956 40.003 38.000 0.079 0.000 1.229 58 I HN -0.244 nan 8.210 nan 0.000 0.435 59 Q N 4.836 124.715 119.800 0.132 0.000 2.241 59 Q HA 0.539 4.895 4.340 0.026 0.000 0.254 59 Q C -1.138 174.881 176.000 0.032 0.000 0.917 59 Q CA -0.865 55.024 55.803 0.143 0.000 0.919 59 Q CB 1.817 30.605 28.738 0.083 0.000 1.237 59 Q HN 0.730 nan 8.270 nan 0.000 0.434 60 I N 0.619 121.120 120.570 -0.114 0.000 3.002 60 I HA 0.454 4.640 4.170 0.026 0.000 0.310 60 I C -0.952 175.071 176.117 -0.157 0.000 1.087 60 I CA -1.023 60.191 61.300 -0.144 0.000 1.017 60 I CB 1.798 39.698 38.000 -0.167 0.000 1.226 60 I HN 0.674 nan 8.210 nan 0.000 0.443 61 D N 3.641 123.987 120.400 -0.091 0.000 2.374 61 D HA 0.190 4.846 4.640 0.026 0.000 0.240 61 D C 1.139 177.390 176.300 -0.080 0.000 1.229 61 D CA -0.099 53.859 54.000 -0.069 0.000 0.895 61 D CB 1.002 41.782 40.800 -0.033 0.000 1.046 61 D HN 0.399 nan 8.370 nan 0.000 0.498 62 V N 5.317 125.167 119.914 -0.107 0.000 2.287 62 V HA -0.256 3.880 4.120 0.026 0.000 0.248 62 V C 2.664 178.736 176.094 -0.037 0.000 1.053 62 V CA 2.016 64.259 62.300 -0.095 0.000 1.027 62 V CB -0.549 31.219 31.823 -0.092 0.000 0.646 62 V HN 0.595 nan 8.190 nan 0.000 0.447 63 R N 0.244 120.732 120.500 -0.020 0.000 2.096 63 R HA -0.215 4.140 4.340 0.026 0.000 0.240 63 R C 2.287 178.598 176.300 0.018 0.000 1.139 63 R CA 1.944 58.047 56.100 0.004 0.000 0.952 63 R CB -0.502 29.800 30.300 0.004 0.000 0.854 63 R HN 0.486 nan 8.270 nan 0.000 0.436 64 A N 0.172 122.997 122.820 0.008 0.000 1.877 64 A HA -0.101 4.235 4.320 0.026 0.000 0.216 64 A C 2.290 179.898 177.584 0.041 0.000 1.186 64 A CA 1.682 53.731 52.037 0.020 0.000 0.620 64 A CB -0.561 18.444 19.000 0.008 0.000 0.822 64 A HN 0.248 nan 8.150 nan 0.000 0.443 65 V N -0.206 119.724 119.914 0.027 0.000 2.427 65 V HA -0.271 3.864 4.120 0.026 0.000 0.248 65 V C 2.600 178.754 176.094 0.100 0.000 1.051 65 V CA 2.116 64.445 62.300 0.049 0.000 1.048 65 V CB -0.686 31.140 31.823 0.005 0.000 0.666 65 V HN 0.557 nan 8.190 nan 0.000 0.456 66 M N -0.924 118.724 119.600 0.080 0.000 2.229 66 M HA -0.121 4.374 4.480 0.026 0.000 0.264 66 M C 2.417 178.831 176.300 0.190 0.000 1.063 66 M CA 1.587 56.967 55.300 0.134 0.000 1.114 66 M CB -0.373 32.271 32.600 0.072 0.000 1.387 66 M HN 0.181 nan 8.290 nan 0.000 0.420 67 R N 0.354 120.935 120.500 0.135 0.000 2.081 67 R HA -0.143 4.213 4.340 0.026 0.000 0.235 67 R C 1.659 178.071 176.300 0.187 0.000 1.131 67 R CA 1.382 57.566 56.100 0.139 0.000 0.960 67 R CB -0.315 30.036 30.300 0.085 0.000 0.856 67 R HN 0.336 nan 8.270 nan 0.000 0.436 68 D N -0.042 120.467 120.400 0.182 0.000 2.117 68 D HA -0.169 4.486 4.640 0.026 0.000 0.198 68 D C 1.522 177.993 176.300 0.284 0.000 0.982 68 D CA 0.987 55.118 54.000 0.219 0.000 0.828 68 D CB -0.237 40.667 40.800 0.173 0.000 0.967 68 D HN 0.123 nan 8.370 nan 0.000 0.464 69 F N 1.152 121.183 119.950 0.135 0.000 2.102 69 F HA -0.223 4.321 4.527 0.028 0.000 0.298 69 F C 2.555 178.455 175.800 0.167 0.000 1.105 69 F CA 1.655 59.733 58.000 0.129 0.000 1.239 69 F CB -0.208 38.827 39.000 0.059 0.000 0.991 69 F HN -0.134 nan 8.300 nan 0.000 0.474 70 S N 0.078 115.854 115.700 0.126 0.000 2.353 70 S HA -0.307 4.179 4.470 0.026 0.000 0.222 70 S C 2.069 176.697 174.600 0.047 0.000 1.035 70 S CA 1.785 60.011 58.200 0.044 0.000 1.025 70 S CB -1.053 62.242 63.200 0.159 0.000 0.902 70 S HN 0.531 nan 8.310 nan 0.000 0.440 71 F N 2.744 122.713 119.950 0.031 0.000 2.102 71 F HA -0.025 4.517 4.527 0.025 0.000 0.298 71 F C 2.245 178.072 175.800 0.046 0.000 1.105 71 F CA 1.982 60.032 58.000 0.084 0.000 1.239 71 F CB -0.585 38.492 39.000 0.128 0.000 0.991 71 F HN 0.265 nan 8.300 nan 0.000 0.474 72 N N -0.704 118.031 118.700 0.060 0.000 2.171 72 N HA -0.211 4.544 4.740 0.026 0.000 0.184 72 N C 1.874 177.241 175.510 -0.238 0.000 1.021 72 N CA 1.409 54.429 53.050 -0.050 0.000 0.854 72 N CB -0.872 37.739 38.487 0.206 0.000 0.994 72 N HN 0.447 nan 8.380 nan 0.000 0.426 73 Y N 2.110 122.115 120.300 -0.492 0.000 2.128 73 Y HA -0.198 4.368 4.550 0.027 0.000 0.284 73 Y C 2.415 178.029 175.900 -0.477 0.000 1.154 73 Y CA 1.893 59.605 58.100 -0.646 0.000 1.149 73 Y CB -0.411 37.342 38.460 -1.179 0.000 0.976 73 Y HN 0.055 nan 8.280 nan 0.000 0.505 74 A N 0.284 122.896 122.820 -0.347 0.000 1.908 74 A HA -0.141 4.195 4.320 0.026 0.000 0.218 74 A C 2.488 179.669 177.584 -0.671 0.000 1.181 74 A CA 1.840 53.641 52.037 -0.393 0.000 0.627 74 A CB -1.795 17.095 19.000 -0.183 0.000 0.818 74 A HN 0.628 nan 8.150 nan 0.000 0.445 75 G N -1.164 107.078 108.800 -0.930 0.000 2.440 75 G HA2 -0.333 3.642 3.960 0.026 0.000 0.218 75 G HA3 -0.333 3.642 3.960 0.026 0.000 0.218 75 G C 1.527 176.055 174.900 -0.619 0.000 1.154 75 G CA 1.607 45.785 45.100 -1.538 0.000 0.767 75 G HN 0.735 nan 8.290 nan 0.000 0.552 76 H N 0.548 119.309 119.070 -0.515 0.000 2.270 76 H HA 0.052 4.624 4.556 0.026 0.000 0.299 76 H C 2.388 177.483 175.328 -0.388 0.000 1.077 76 H CA 1.629 57.500 56.048 -0.295 0.000 1.294 76 H CB -0.536 29.045 29.762 -0.302 0.000 1.371 76 H HN 0.255 nan 8.280 nan 0.000 0.491 77 I N -0.422 119.650 120.570 -0.829 0.000 2.264 77 I HA -0.281 3.905 4.170 0.026 0.000 0.248 77 I C 1.687 177.452 176.117 -0.586 0.000 1.111 77 I CA 1.219 62.072 61.300 -0.744 0.000 1.382 77 I CB -0.049 37.521 38.000 -0.717 0.000 1.060 77 I HN 0.311 nan 8.210 nan 0.000 0.418 78 M N -0.487 118.680 119.600 -0.721 0.000 2.117 78 M HA -0.229 4.267 4.480 0.026 0.000 0.262 78 M C 2.216 178.017 176.300 -0.831 0.000 1.065 78 M CA 1.877 56.586 55.300 -0.986 0.000 1.114 78 M CB -1.765 29.807 32.600 -1.712 0.000 1.361 78 M HN 0.332 nan 8.290 nan 0.000 0.408 79 H N -0.104 118.564 119.070 -0.670 0.000 2.428 79 H HA -0.052 4.520 4.556 0.028 0.000 0.296 79 H C 2.163 177.243 175.328 -0.414 0.000 1.062 79 H CA 2.106 57.783 56.048 -0.619 0.000 1.350 79 H CB -0.234 28.928 29.762 -1.000 0.000 1.403 79 H HN 0.508 nan 8.280 nan 0.000 0.533 80 T N -1.536 112.929 114.554 -0.149 0.000 2.915 80 T HA -0.090 4.275 4.350 0.026 0.000 0.269 80 T C 1.937 176.633 174.700 -0.006 0.000 1.071 80 T CA 1.162 63.280 62.100 0.029 0.000 1.132 80 T CB -0.262 68.538 68.868 -0.113 0.000 0.878 80 T HN 0.298 nan 8.240 nan 0.000 0.479 81 I N -0.630 119.873 120.570 -0.112 0.000 2.494 81 I HA 0.135 4.321 4.170 0.026 0.000 0.250 81 I C 2.181 178.303 176.117 0.008 0.000 1.112 81 I CA 0.560 61.824 61.300 -0.059 0.000 1.438 81 I CB -0.420 37.514 38.000 -0.111 0.000 1.111 81 I HN 0.109 nan 8.210 nan 0.000 0.431 82 F N 1.465 121.279 119.950 -0.226 0.000 2.095 82 F HA -0.239 4.300 4.527 0.020 0.000 0.298 82 F C 2.053 177.849 175.800 -0.008 0.000 1.104 82 F CA 1.514 59.413 58.000 -0.169 0.000 1.232 82 F CB -0.583 38.204 39.000 -0.353 0.000 0.987 82 F HN 0.023 nan 8.300 nan 0.000 0.475 83 W N 1.334 122.649 121.300 0.025 0.000 2.353 83 W HA -0.134 4.542 4.660 0.026 0.000 0.319 83 W C -0.236 176.266 176.519 -0.028 0.000 1.207 83 W CA 0.875 58.186 57.345 -0.057 0.000 1.291 83 W CB -2.221 27.230 29.460 -0.014 0.000 1.159 83 W HN 0.017 nan 8.180 nan 0.000 0.478 84 P HA -0.104 nan 4.420 nan 0.000 0.233 84 P C 0.314 177.642 177.300 0.047 0.000 1.167 84 P CA 1.372 64.540 63.100 0.112 0.000 0.770 84 P CB -0.307 31.436 31.700 0.071 0.000 0.837 85 N N -0.987 117.715 118.700 0.004 0.000 2.453 85 N HA 0.003 4.759 4.740 0.026 0.000 0.183 85 N C 0.875 176.283 175.510 -0.169 0.000 1.041 85 N CA 0.433 53.441 53.050 -0.070 0.000 0.900 85 N CB -0.143 38.351 38.487 0.011 0.000 0.961 85 N HN 0.232 nan 8.380 nan 0.000 0.443 86 M N -0.105 119.433 119.600 -0.102 0.000 2.705 86 M HA 0.618 5.113 4.480 0.026 0.000 0.311 86 M C -0.922 175.330 176.300 -0.079 0.000 1.214 86 M CA -0.682 54.513 55.300 -0.175 0.000 0.920 86 M CB 2.374 34.873 32.600 -0.167 0.000 1.687 86 M HN -0.174 nan 8.290 nan 0.000 0.481 87 A N 1.195 123.884 122.820 -0.218 0.000 2.594 87 A HA 0.768 5.104 4.320 0.026 0.000 0.296 87 A C -2.980 174.455 177.584 -0.248 0.000 1.061 87 A CA -1.381 50.546 52.037 -0.184 0.000 0.689 87 A CB 1.093 20.049 19.000 -0.073 0.000 1.280 87 A HN 0.423 nan 8.150 nan 0.000 0.406 88 P HA 0.248 nan 4.420 nan 0.000 0.265 88 P C -2.497 174.765 177.300 -0.063 0.000 1.187 88 P CA -0.320 62.695 63.100 -0.141 0.000 0.766 88 P CB -0.315 31.335 31.700 -0.082 0.000 0.820 89 P HA -0.044 nan 4.420 nan 0.000 0.261 89 P C 1.080 178.391 177.300 0.018 0.000 1.173 89 P CA 1.797 64.912 63.100 0.025 0.000 0.760 89 P CB -0.008 31.783 31.700 0.152 0.000 0.783 90 G N 3.052 111.856 108.800 0.006 0.000 3.597 90 G HA2 -0.247 3.729 3.960 0.026 0.000 0.202 90 G HA3 -0.247 3.729 3.960 0.026 0.000 0.202 90 G C 1.350 176.250 174.900 0.000 0.000 1.702 90 G CA 0.153 45.258 45.100 0.008 0.000 1.354 90 G HN 0.501 nan 8.290 nan 0.000 0.609 91 K N 2.135 122.531 120.400 -0.007 0.000 2.057 91 K HA 0.067 4.403 4.320 0.026 0.000 0.207 91 K C 1.581 178.166 176.600 -0.024 0.000 1.049 91 K CA 1.514 57.797 56.287 -0.008 0.000 0.931 91 K CB -0.817 31.679 32.500 -0.007 0.000 0.714 91 K HN 0.625 nan 8.250 nan 0.000 0.440 92 G N -0.577 108.187 108.800 -0.061 0.000 2.425 92 G HA2 0.483 4.459 3.960 0.026 0.000 0.302 92 G HA3 0.483 4.459 3.960 0.026 0.000 0.302 92 G C -0.107 174.743 174.900 -0.082 0.000 1.159 92 G CA 0.180 45.211 45.100 -0.115 0.000 0.865 92 G HN 0.500 nan 8.290 nan 0.000 0.515 93 G N -0.669 108.089 108.800 -0.070 0.000 2.500 93 G HA2 0.525 4.501 3.960 0.026 0.000 0.209 93 G HA3 0.525 4.501 3.960 0.026 0.000 0.209 93 G C 0.757 175.748 174.900 0.152 0.000 1.283 93 G CA 0.488 45.594 45.100 0.009 0.000 0.960 93 G HN 2.826 nan 8.290 nan 0.000 0.528 94 G N -2.265 106.587 108.800 0.086 0.000 2.598 94 G HA2 0.337 4.313 3.960 0.026 0.000 0.244 94 G HA3 0.337 4.313 3.960 0.026 0.000 0.244 94 G C 0.077 174.903 174.900 -0.124 0.000 1.302 94 G CA 0.794 45.895 45.100 0.001 0.000 0.903 94 G HN 2.228 nan 8.290 nan 0.000 0.575 95 T N 3.440 117.778 114.554 -0.360 0.000 2.792 95 T HA 0.661 5.027 4.350 0.026 0.000 0.280 95 T C -2.033 172.148 174.700 -0.865 0.000 0.990 95 T CA -0.370 61.234 62.100 -0.826 0.000 0.960 95 T CB 2.017 70.493 68.868 -0.654 0.000 0.939 95 T HN 0.724 nan 8.240 nan 0.000 0.439 96 P HA 0.416 nan 4.420 nan 0.000 0.271 96 P C 0.123 177.086 177.300 -0.563 0.000 1.218 96 P CA -0.180 62.326 63.100 -0.990 0.000 0.780 96 P CB 0.928 31.767 31.700 -1.435 0.000 0.901 97 G N -0.394 108.212 108.800 -0.324 0.000 3.122 97 G HA2 0.629 4.604 3.960 0.026 0.000 0.180 97 G HA3 0.629 4.604 3.960 0.026 0.000 0.180 97 G C 0.181 174.996 174.900 -0.142 0.000 1.279 97 G CA -0.222 44.752 45.100 -0.210 0.000 0.987 97 G HN 0.794 nan 8.290 nan 0.000 0.589 98 G N -0.250 108.495 108.800 -0.092 0.000 2.564 98 G HA2 -0.265 3.710 3.960 0.026 0.000 0.273 98 G HA3 -0.265 3.710 3.960 0.026 0.000 0.273 98 G C 1.129 176.001 174.900 -0.047 0.000 1.242 98 G CA 1.201 46.267 45.100 -0.055 0.000 0.951 98 G HN 0.909 nan 8.290 nan 0.000 0.564 99 R N -0.437 120.049 120.500 -0.025 0.000 2.092 99 R HA 0.164 4.520 4.340 0.026 0.000 0.231 99 R C 2.816 179.114 176.300 -0.004 0.000 1.119 99 R CA 2.272 58.366 56.100 -0.010 0.000 0.970 99 R CB -0.838 29.462 30.300 -0.000 0.000 0.864 99 R HN 0.561 nan 8.270 nan 0.000 0.440 100 V N 0.613 120.524 119.914 -0.005 0.000 2.255 100 V HA -0.257 3.879 4.120 0.026 0.000 0.247 100 V C 2.313 178.362 176.094 -0.074 0.000 1.051 100 V CA 2.078 64.377 62.300 -0.002 0.000 1.018 100 V CB -0.993 30.859 31.823 0.048 0.000 0.641 100 V HN 0.508 nan 8.190 nan 0.000 0.445 101 A N -0.020 122.720 122.820 -0.135 0.000 1.933 101 A HA -0.301 4.035 4.320 0.026 0.000 0.218 101 A C 2.015 179.559 177.584 -0.066 0.000 1.175 101 A CA 2.209 54.158 52.037 -0.148 0.000 0.628 101 A CB -0.687 18.197 19.000 -0.194 0.000 0.814 101 A HN 0.648 nan 8.150 nan 0.000 0.444 102 D N 0.239 120.611 120.400 -0.047 0.000 2.078 102 D HA -0.144 4.511 4.640 0.026 0.000 0.193 102 D C 1.708 178.001 176.300 -0.010 0.000 0.990 102 D CA 1.860 55.846 54.000 -0.024 0.000 0.827 102 D CB -0.247 40.543 40.800 -0.017 0.000 0.975 102 D HN 0.334 nan 8.370 nan 0.000 0.451 103 L N -0.295 120.929 121.223 0.001 0.000 2.291 103 L HA 0.138 4.494 4.340 0.026 0.000 0.214 103 L C 2.371 179.232 176.870 -0.016 0.000 1.120 103 L CA 0.907 55.745 54.840 -0.005 0.000 0.799 103 L CB -1.117 40.960 42.059 0.031 0.000 0.925 103 L HN 0.106 nan 8.230 nan 0.000 0.446 104 I N -0.018 120.574 120.570 0.036 0.000 2.208 104 I HA -0.227 3.959 4.170 0.026 0.000 0.245 104 I C 2.743 178.946 176.117 0.144 0.000 1.097 104 I CA 1.253 62.647 61.300 0.156 0.000 1.363 104 I CB -0.260 37.760 38.000 0.034 0.000 1.051 104 I HN 0.357 nan 8.210 nan 0.000 0.413 105 E N 0.974 121.210 120.200 0.061 0.000 2.051 105 E HA -0.222 4.144 4.350 0.026 0.000 0.192 105 E C 2.179 178.787 176.600 0.013 0.000 0.991 105 E CA 1.342 57.770 56.400 0.047 0.000 0.799 105 E CB -0.083 29.628 29.700 0.018 0.000 0.748 105 E HN 0.480 nan 8.360 nan 0.000 0.449 106 K N 0.483 120.867 120.400 -0.027 0.000 2.026 106 K HA -0.140 4.196 4.320 0.026 0.000 0.208 106 K C 2.232 178.760 176.600 -0.120 0.000 1.048 106 K CA 1.526 57.778 56.287 -0.059 0.000 0.929 106 K CB -0.010 32.455 32.500 -0.058 0.000 0.713 106 K HN 0.140 nan 8.250 nan 0.000 0.439 107 Q N -0.710 118.940 119.800 -0.251 0.000 2.297 107 Q HA 0.009 4.365 4.340 0.026 0.000 0.203 107 Q C 1.307 177.018 176.000 -0.481 0.000 0.931 107 Q CA 1.065 56.584 55.803 -0.475 0.000 0.885 107 Q CB 0.172 28.444 28.738 -0.777 0.000 0.991 107 Q HN 0.303 nan 8.270 nan 0.000 0.498 108 F N 0.462 120.460 119.950 0.079 0.000 2.706 108 F HA 0.451 5.000 4.527 0.037 0.000 0.308 108 F C 1.252 177.099 175.800 0.079 0.000 1.095 108 F CA 0.096 58.160 58.000 0.108 0.000 1.244 108 F CB 0.556 39.676 39.000 0.200 0.000 1.063 108 F HN 0.205 nan 8.300 nan 0.000 0.582 109 G N 0.533 109.436 108.800 0.172 0.000 2.176 109 G HA2 0.186 4.162 3.960 0.026 0.000 0.252 109 G HA3 0.186 4.162 3.960 0.026 0.000 0.252 109 G C 0.546 175.520 174.900 0.124 0.000 1.024 109 G CA 0.267 45.436 45.100 0.114 0.000 0.755 109 G HN 1.180 nan 8.290 nan 0.000 0.507 110 G N -2.663 106.235 108.800 0.163 0.000 2.440 110 G HA2 0.300 4.276 3.960 0.026 0.000 0.684 110 G HA3 0.300 4.276 3.960 0.026 0.000 0.684 110 G C 0.174 175.202 174.900 0.213 0.000 1.309 110 G CA 0.029 45.220 45.100 0.151 0.000 0.931 110 G HN 1.378 nan 8.290 nan 0.000 0.612 111 F N 0.619 120.591 119.950 0.036 0.000 2.146 111 F HA 0.074 4.622 4.527 0.035 0.000 0.298 111 F C 2.463 178.287 175.800 0.041 0.000 1.096 111 F CA 2.430 60.459 58.000 0.048 0.000 1.275 111 F CB 0.175 39.121 39.000 -0.089 0.000 1.008 111 F HN 0.486 nan 8.300 nan 0.000 0.480 112 E N 0.656 120.806 120.200 -0.085 0.000 2.106 112 E HA -0.173 4.192 4.350 0.026 0.000 0.192 112 E C 2.155 178.622 176.600 -0.222 0.000 0.984 112 E CA 1.073 57.336 56.400 -0.229 0.000 0.806 112 E CB -0.302 29.348 29.700 -0.083 0.000 0.750 112 E HN 0.500 nan 8.360 nan 0.000 0.458 113 K N 0.079 120.431 120.400 -0.080 0.000 2.057 113 K HA -0.104 4.232 4.320 0.026 0.000 0.206 113 K C 2.124 178.682 176.600 -0.071 0.000 1.050 113 K CA 1.072 57.339 56.287 -0.034 0.000 0.935 113 K CB -0.335 32.207 32.500 0.070 0.000 0.715 113 K HN 0.073 nan 8.250 nan 0.000 0.439 114 F N 2.587 122.426 119.950 -0.186 0.000 2.095 114 F HA -0.211 4.344 4.527 0.046 0.000 0.298 114 F C 2.164 177.759 175.800 -0.341 0.000 1.104 114 F CA 1.594 59.382 58.000 -0.353 0.000 1.232 114 F CB -0.194 38.640 39.000 -0.277 0.000 0.987 114 F HN -0.182 nan 8.300 nan 0.000 0.475 115 K N 0.389 120.213 120.400 -0.960 0.000 2.032 115 K HA -0.160 4.175 4.320 0.026 0.000 0.209 115 K C 2.285 178.529 176.600 -0.594 0.000 1.048 115 K CA 1.336 56.906 56.287 -1.195 0.000 0.927 115 K CB -0.550 31.092 32.500 -1.430 0.000 0.712 115 K HN 0.385 nan 8.250 nan 0.000 0.441 116 A N 1.337 123.911 122.820 -0.410 0.000 1.902 116 A HA -0.151 4.185 4.320 0.026 0.000 0.217 116 A C 2.107 179.597 177.584 -0.157 0.000 1.181 116 A CA 1.161 53.067 52.037 -0.218 0.000 0.623 116 A CB -0.573 18.331 19.000 -0.160 0.000 0.818 116 A HN 0.398 nan 8.150 nan 0.000 0.443 117 L N -2.017 119.090 121.223 -0.194 0.000 2.027 117 L HA -0.119 4.237 4.340 0.026 0.000 0.206 117 L C 2.454 179.247 176.870 -0.129 0.000 1.074 117 L CA 1.927 56.682 54.840 -0.141 0.000 0.745 117 L CB -0.402 41.571 42.059 -0.143 0.000 0.898 117 L HN 0.518 nan 8.230 nan 0.000 0.433 118 F N 0.161 119.896 119.950 -0.358 0.000 2.102 118 F HA -0.250 4.283 4.527 0.009 0.000 0.298 118 F C 2.634 178.395 175.800 -0.064 0.000 1.105 118 F CA 1.868 59.737 58.000 -0.218 0.000 1.239 118 F CB -0.100 38.708 39.000 -0.320 0.000 0.991 118 F HN 0.001 nan 8.300 nan 0.000 0.474 119 S N 0.285 116.135 115.700 0.250 0.000 2.370 119 S HA -0.210 4.276 4.470 0.026 0.000 0.226 119 S C 2.258 176.839 174.600 -0.033 0.000 1.033 119 S CA 1.104 59.423 58.200 0.199 0.000 1.011 119 S CB -0.808 62.541 63.200 0.249 0.000 0.852 119 S HN 0.528 nan 8.310 nan 0.000 0.457 120 A N 1.419 124.199 122.820 -0.067 0.000 1.930 120 A HA 0.155 4.491 4.320 0.026 0.000 0.217 120 A C 2.345 179.845 177.584 -0.140 0.000 1.175 120 A CA 1.626 53.608 52.037 -0.093 0.000 0.627 120 A CB -1.025 17.930 19.000 -0.076 0.000 0.815 120 A HN 0.510 nan 8.150 nan 0.000 0.443 121 A N -0.095 122.609 122.820 -0.195 0.000 1.902 121 A HA 0.157 4.493 4.320 0.026 0.000 0.217 121 A C 2.494 179.904 177.584 -0.290 0.000 1.181 121 A CA 2.105 53.999 52.037 -0.239 0.000 0.623 121 A CB -0.963 17.860 19.000 -0.295 0.000 0.818 121 A HN 1.010 nan 8.150 nan 0.000 0.443 122 A N -0.299 122.289 122.820 -0.387 0.000 1.898 122 A HA -0.112 4.223 4.320 0.026 0.000 0.216 122 A C 2.104 179.536 177.584 -0.254 0.000 1.181 122 A CA 1.706 53.516 52.037 -0.380 0.000 0.620 122 A CB -0.388 18.324 19.000 -0.479 0.000 0.819 122 A HN 0.522 nan 8.150 nan 0.000 0.442 123 K N -0.476 119.806 120.400 -0.198 0.000 2.148 123 K HA -0.079 4.257 4.320 0.026 0.000 0.204 123 K C 1.535 178.054 176.600 -0.135 0.000 1.050 123 K CA 1.598 57.792 56.287 -0.155 0.000 0.942 123 K CB -0.191 32.241 32.500 -0.114 0.000 0.724 123 K HN 0.678 nan 8.250 nan 0.000 0.446 124 T N -1.671 112.803 114.554 -0.132 0.000 3.163 124 T HA 0.172 4.538 4.350 0.026 0.000 0.252 124 T C 0.434 175.064 174.700 -0.117 0.000 1.056 124 T CA -0.517 61.517 62.100 -0.109 0.000 0.947 124 T CB -0.101 68.713 68.868 -0.090 0.000 1.016 124 T HN -0.250 nan 8.240 nan 0.000 0.554 125 V N 2.410 122.239 119.914 -0.142 0.000 2.540 125 V HA 0.088 4.223 4.120 0.026 0.000 0.297 125 V C 0.678 176.687 176.094 -0.141 0.000 1.024 125 V CA -0.098 62.114 62.300 -0.146 0.000 1.105 125 V CB 0.382 32.099 31.823 -0.178 0.000 0.938 125 V HN 0.588 nan 8.190 nan 0.000 0.482 126 E N 4.312 124.434 120.200 -0.130 0.000 2.152 126 E HA 0.484 4.849 4.350 0.026 0.000 0.285 126 E C 0.772 177.272 176.600 -0.167 0.000 1.043 126 E CA 0.674 56.999 56.400 -0.125 0.000 0.839 126 E CB 0.511 30.152 29.700 -0.098 0.000 1.069 126 E HN 0.963 nan 8.360 nan 0.000 0.399 127 G N 2.373 111.066 108.800 -0.180 0.000 2.512 127 G HA2 -0.279 3.697 3.960 0.026 0.000 0.254 127 G HA3 -0.279 3.697 3.960 0.026 0.000 0.254 127 G C -0.129 174.555 174.900 -0.359 0.000 1.199 127 G CA -0.241 44.707 45.100 -0.253 0.000 0.941 127 G HN 1.066 nan 8.290 nan 0.000 0.569 128 V N -1.081 118.485 119.914 -0.581 0.000 2.716 128 V HA 0.998 5.133 4.120 0.026 0.000 0.304 128 V C 1.000 176.576 176.094 -0.863 0.000 1.053 128 V CA 0.884 62.627 62.300 -0.928 0.000 0.984 128 V CB 0.828 31.624 31.823 -1.711 0.000 1.021 128 V HN 2.846 nan 8.190 nan 0.000 0.467 129 G N 1.747 110.084 108.800 -0.771 0.000 2.512 129 G HA2 0.347 4.322 3.960 0.026 0.000 0.181 129 G HA3 0.347 4.322 3.960 0.026 0.000 0.181 129 G C -2.302 172.345 174.900 -0.422 0.000 1.173 129 G CA -0.477 44.418 45.100 -0.341 0.000 0.988 129 G HN 0.879 nan 8.290 nan 0.000 0.485 130 W N -0.074 121.159 121.300 -0.111 0.000 3.032 130 W HA 0.644 5.321 4.660 0.029 0.000 0.335 130 W C 0.262 176.638 176.519 -0.238 0.000 1.154 130 W CA -0.221 57.024 57.345 -0.167 0.000 1.204 130 W CB 2.144 31.523 29.460 -0.135 0.000 1.416 130 W HN 0.900 nan 8.180 nan 0.000 0.521 131 G N 0.993 109.712 108.800 -0.136 0.000 2.356 131 G HA2 0.599 4.575 3.960 0.026 0.000 0.298 131 G HA3 0.599 4.575 3.960 0.026 0.000 0.298 131 G C -1.618 173.154 174.900 -0.212 0.000 1.145 131 G CA -0.519 44.343 45.100 -0.396 0.000 0.850 131 G HN 0.318 nan 8.290 nan 0.000 0.487 132 V N 3.146 122.981 119.914 -0.131 0.000 2.577 132 V HA 0.362 4.498 4.120 0.026 0.000 0.303 132 V C -0.583 175.706 176.094 0.325 0.000 1.042 132 V CA -0.821 61.567 62.300 0.147 0.000 0.872 132 V CB 1.627 33.496 31.823 0.078 0.000 0.998 132 V HN 0.716 nan 8.190 nan 0.000 0.423 133 L N 4.965 126.529 121.223 0.568 0.000 2.264 133 L HA 0.909 5.264 4.340 0.026 0.000 0.289 133 L C 0.149 177.226 176.870 0.345 0.000 1.044 133 L CA 0.267 55.423 54.840 0.527 0.000 0.807 133 L CB 0.906 43.332 42.059 0.612 0.000 1.192 133 L HN 0.832 nan 8.230 nan 0.000 0.425 134 A N 4.474 127.477 122.820 0.304 0.000 2.423 134 A HA 0.673 5.008 4.320 0.026 0.000 0.304 134 A C -1.490 176.260 177.584 0.276 0.000 1.104 134 A CA -0.547 51.636 52.037 0.244 0.000 0.757 134 A CB 0.964 20.062 19.000 0.163 0.000 1.313 134 A HN 0.637 nan 8.150 nan 0.000 0.423 135 F N 1.432 121.448 119.950 0.110 0.000 2.415 135 F HA 0.489 5.031 4.527 0.025 0.000 0.348 135 F C -0.206 175.631 175.800 0.061 0.000 1.119 135 F CA -0.525 57.528 58.000 0.088 0.000 1.069 135 F CB 1.184 40.233 39.000 0.082 0.000 1.124 135 F HN 0.555 nan 8.300 nan 0.000 0.472 136 D N 8.834 128.901 120.400 -0.555 0.000 2.347 136 D HA 0.268 4.923 4.640 0.026 0.000 0.235 136 D C -1.790 174.206 176.300 -0.506 0.000 1.149 136 D CA -2.669 51.095 54.000 -0.393 0.000 0.850 136 D CB 1.504 42.134 40.800 -0.282 0.000 1.061 136 D HN 0.251 nan 8.370 nan 0.000 0.487 137 P HA -0.129 nan 4.420 nan 0.000 0.222 137 P C 1.384 178.662 177.300 -0.036 0.000 1.147 137 P CA 0.382 63.490 63.100 0.013 0.000 0.790 137 P CB 0.417 32.225 31.700 0.179 0.000 0.780 138 L N -0.192 120.966 121.223 -0.108 0.000 2.240 138 L HA 0.006 4.362 4.340 0.026 0.000 0.211 138 L C 2.077 178.900 176.870 -0.079 0.000 1.106 138 L CA 2.307 57.103 54.840 -0.073 0.000 0.793 138 L CB -2.060 39.948 42.059 -0.086 0.000 0.927 138 L HN 0.211 nan 8.230 nan 0.000 0.446 139 T N -5.907 108.561 114.554 -0.143 0.000 3.004 139 T HA 0.157 4.523 4.350 0.026 0.000 0.266 139 T C 0.600 175.200 174.700 -0.167 0.000 0.986 139 T CA -0.197 61.825 62.100 -0.131 0.000 0.902 139 T CB 0.411 69.200 68.868 -0.131 0.000 1.118 139 T HN 0.229 nan 8.240 nan 0.000 0.522 140 E N 1.128 121.146 120.200 -0.303 0.000 2.389 140 E HA -0.166 4.200 4.350 0.026 0.000 0.243 140 E C -0.566 175.802 176.600 -0.386 0.000 1.154 140 E CA 0.607 56.770 56.400 -0.395 0.000 0.723 140 E CB -1.323 28.432 29.700 0.091 0.000 1.261 140 E HN 0.755 nan 8.360 nan 0.000 0.390 141 E N -0.293 119.598 120.200 -0.514 0.000 2.359 141 E HA 0.530 4.896 4.350 0.026 0.000 0.266 141 E C -0.186 176.271 176.600 -0.240 0.000 0.920 141 E CA -0.958 55.283 56.400 -0.266 0.000 0.788 141 E CB 1.578 31.162 29.700 -0.193 0.000 1.279 141 E HN 0.026 nan 8.360 nan 0.000 0.438 142 L N 2.140 123.321 121.223 -0.070 0.000 2.371 142 L HA 0.400 4.755 4.340 0.026 0.000 0.272 142 L C 0.127 177.077 176.870 0.134 0.000 1.124 142 L CA -0.315 54.588 54.840 0.105 0.000 0.816 142 L CB 0.248 42.452 42.059 0.241 0.000 1.129 142 L HN 0.252 nan 8.230 nan 0.000 0.448 143 R N 3.832 124.484 120.500 0.255 0.000 2.686 143 R HA 0.622 4.978 4.340 0.026 0.000 0.283 143 R C -1.041 175.473 176.300 0.358 0.000 0.978 143 R CA -0.740 55.524 56.100 0.275 0.000 0.897 143 R CB 2.343 32.715 30.300 0.120 0.000 1.192 143 R HN 0.515 nan 8.270 nan 0.000 0.457 144 I N 4.169 124.949 120.570 0.350 0.000 2.412 144 I HA 0.518 4.704 4.170 0.026 0.000 0.296 144 I C 0.162 176.352 176.117 0.121 0.000 0.987 144 I CA -0.829 60.621 61.300 0.250 0.000 1.180 144 I CB 1.529 39.655 38.000 0.210 0.000 1.340 144 I HN 0.442 nan 8.210 nan 0.000 0.455 145 L N 3.052 124.311 121.223 0.060 0.000 2.502 145 L HA 0.637 4.993 4.340 0.026 0.000 0.253 145 L C -1.503 175.341 176.870 -0.043 0.000 1.070 145 L CA -0.969 53.877 54.840 0.010 0.000 0.871 145 L CB 2.023 44.098 42.059 0.027 0.000 1.487 145 L HN 0.484 nan 8.230 nan 0.000 0.408 146 Q N 0.527 120.299 119.800 -0.046 0.000 2.257 146 Q HA 0.744 5.100 4.340 0.026 0.000 0.262 146 Q C -1.303 174.695 176.000 -0.004 0.000 0.997 146 Q CA -1.043 54.729 55.803 -0.052 0.000 0.873 146 Q CB 3.028 31.721 28.738 -0.076 0.000 1.312 146 Q HN 0.503 nan 8.270 nan 0.000 0.450 147 V N 1.546 121.486 119.914 0.043 0.000 2.540 147 V HA 0.282 4.418 4.120 0.026 0.000 0.302 147 V C -0.507 175.644 176.094 0.095 0.000 1.035 147 V CA -0.725 61.627 62.300 0.086 0.000 0.873 147 V CB 1.842 33.739 31.823 0.123 0.000 0.992 147 V HN 0.717 nan 8.190 nan 0.000 0.428 148 E N 3.280 123.506 120.200 0.043 0.000 2.248 148 E HA 0.489 4.855 4.350 0.026 0.000 0.272 148 E C -0.038 176.580 176.600 0.030 0.000 1.008 148 E CA -0.607 55.777 56.400 -0.026 0.000 0.856 148 E CB 1.488 31.148 29.700 -0.066 0.000 1.120 148 E HN 0.593 nan 8.360 nan 0.000 0.397 149 K N 0.364 120.703 120.400 -0.102 0.000 1.824 149 K HA -0.357 3.978 4.320 0.026 0.000 0.120 149 K C 0.922 177.707 176.600 0.308 0.000 1.268 149 K CA 2.080 58.385 56.287 0.029 0.000 0.420 149 K CB -0.723 31.921 32.500 0.239 0.000 0.586 149 K HN 0.725 nan 8.250 nan 0.000 0.907 150 H N 0.542 119.866 119.070 0.423 0.000 2.986 150 H HA 0.127 4.698 4.556 0.025 0.000 0.267 150 H C 0.516 175.852 175.328 0.013 0.000 1.072 150 H CA 0.350 56.499 56.048 0.167 0.000 1.202 150 H CB 0.282 29.885 29.762 -0.266 0.000 1.535 150 H HN 0.472 nan 8.280 nan 0.000 0.522 151 N N 0.221 119.033 118.700 0.185 0.000 2.471 151 N HA 0.075 4.831 4.740 0.026 0.000 0.270 151 N C -1.240 174.334 175.510 0.106 0.000 1.490 151 N CA 0.051 53.173 53.050 0.121 0.000 0.850 151 N CB 0.238 38.814 38.487 0.149 0.000 1.411 151 N HN -0.071 nan 8.380 nan 0.000 0.488 152 V N 1.424 121.392 119.914 0.091 0.000 2.577 152 V HA 0.472 4.607 4.120 0.026 0.000 0.303 152 V C 0.945 177.060 176.094 0.036 0.000 1.042 152 V CA -0.790 61.543 62.300 0.056 0.000 0.872 152 V CB 1.563 33.411 31.823 0.042 0.000 0.998 152 V HN 0.266 nan 8.190 nan 0.000 0.423 153 L N 1.139 122.375 121.223 0.023 0.000 3.803 153 L HA -0.142 4.213 4.340 0.026 0.000 0.407 153 L C 0.621 177.498 176.870 0.012 0.000 0.735 153 L CA 0.498 55.345 54.840 0.012 0.000 2.621 153 L CB -1.035 41.026 42.059 0.003 0.000 1.075 153 L HN 0.680 nan 8.230 nan 0.000 0.644 154 M N 1.900 121.510 119.600 0.016 0.000 2.248 154 M HA 0.393 4.889 4.480 0.026 0.000 0.337 154 M C 0.760 177.067 176.300 0.010 0.000 1.121 154 M CA 0.902 56.207 55.300 0.007 0.000 1.155 154 M CB 0.773 33.370 32.600 -0.004 0.000 1.514 154 M HN 0.237 nan 8.290 nan 0.000 0.452 155 T N 2.030 116.587 114.554 0.005 0.000 2.930 155 T HA 0.909 5.275 4.350 0.026 0.000 0.290 155 T C -0.167 174.532 174.700 -0.002 0.000 1.052 155 T CA -0.716 61.383 62.100 -0.002 0.000 1.017 155 T CB 1.082 69.940 68.868 -0.017 0.000 1.137 155 T HN 0.937 nan 8.240 nan 0.000 0.511 156 A N 0.253 123.067 122.820 -0.009 0.000 2.386 156 A HA 0.620 4.955 4.320 0.026 0.000 0.246 156 A C 1.643 179.156 177.584 -0.119 0.000 1.089 156 A CA 0.475 52.504 52.037 -0.012 0.000 0.790 156 A CB -1.166 17.837 19.000 0.005 0.000 1.042 156 A HN 2.391 nan 8.150 nan 0.000 0.497 157 G N -0.485 108.203 108.800 -0.187 0.000 4.526 157 G HA2 -0.249 3.727 3.960 0.026 0.000 0.217 157 G HA3 -0.249 3.727 3.960 0.026 0.000 0.217 157 G C 0.390 175.235 174.900 -0.092 0.000 1.428 157 G CA 0.230 45.056 45.100 -0.456 0.000 0.928 157 G HN 1.153 nan 8.290 nan 0.000 0.639 158 L N 1.705 122.895 121.223 -0.055 0.000 2.601 158 L HA 0.305 4.661 4.340 0.026 0.000 0.277 158 L C 0.446 177.372 176.870 0.094 0.000 1.219 158 L CA -0.090 54.766 54.840 0.027 0.000 0.915 158 L CB 0.605 42.675 42.059 0.019 0.000 1.160 158 L HN 0.186 nan 8.230 nan 0.000 0.494 159 V N 5.497 125.511 119.914 0.166 0.000 2.318 159 V HA 0.245 4.381 4.120 0.026 0.000 0.271 159 V C -2.022 174.162 176.094 0.150 0.000 1.030 159 V CA -1.800 60.601 62.300 0.168 0.000 0.844 159 V CB 1.100 33.054 31.823 0.218 0.000 1.015 159 V HN 0.599 nan 8.190 nan 0.000 0.460 160 P HA 0.222 nan 4.420 nan 0.000 0.271 160 P C 0.735 178.088 177.300 0.089 0.000 1.226 160 P CA 0.101 63.250 63.100 0.081 0.000 0.765 160 P CB 0.563 32.257 31.700 -0.011 0.000 0.835 161 I N 0.774 121.426 120.570 0.137 0.000 4.187 161 I HA 0.369 4.555 4.170 0.026 0.000 0.326 161 I C -0.050 176.134 176.117 0.112 0.000 1.302 161 I CA 0.419 61.789 61.300 0.116 0.000 1.196 161 I CB 0.558 38.640 38.000 0.138 0.000 1.095 161 I HN 0.136 nan 8.210 nan 0.000 0.411 162 L N 3.608 124.933 121.223 0.170 0.000 2.516 162 L HA 0.607 4.962 4.340 0.026 0.000 0.267 162 L C -1.316 175.744 176.870 0.318 0.000 0.957 162 L CA -0.779 54.169 54.840 0.179 0.000 0.860 162 L CB 2.226 44.357 42.059 0.120 0.000 1.265 162 L HN 0.094 nan 8.230 nan 0.000 0.403 163 V N 2.921 123.031 119.914 0.326 0.000 2.735 163 V HA 0.657 4.793 4.120 0.026 0.000 0.310 163 V C -0.963 175.383 176.094 0.420 0.000 1.061 163 V CA -0.676 61.840 62.300 0.359 0.000 0.913 163 V CB 2.293 34.215 31.823 0.165 0.000 1.005 163 V HN 0.706 nan 8.190 nan 0.000 0.428 164 I N 2.592 123.241 120.570 0.131 0.000 2.465 164 I HA 0.521 4.707 4.170 0.026 0.000 0.291 164 I C -0.983 174.927 176.117 -0.344 0.000 1.014 164 I CA -0.317 60.774 61.300 -0.349 0.000 1.093 164 I CB 1.704 38.924 38.000 -1.300 0.000 1.267 164 I HN 0.915 nan 8.210 nan 0.000 0.431 165 D N 6.718 126.650 120.400 -0.780 0.000 2.325 165 D HA 0.148 4.804 4.640 0.026 0.000 0.251 165 D C 0.507 176.468 176.300 -0.566 0.000 1.196 165 D CA -0.114 53.100 54.000 -1.310 0.000 0.866 165 D CB 1.412 41.123 40.800 -1.815 0.000 1.101 165 D HN 0.358 nan 8.370 nan 0.000 0.476 166 V N 1.712 121.323 119.914 -0.506 0.000 3.121 166 V HA 0.377 4.513 4.120 0.026 0.000 0.344 166 V C 0.246 176.234 176.094 -0.177 0.000 1.390 166 V CA -1.016 61.188 62.300 -0.159 0.000 1.177 166 V CB -1.160 30.568 31.823 -0.158 0.000 1.163 166 V HN 0.256 nan 8.190 nan 0.000 0.484 167 W N 1.546 122.447 121.300 -0.666 0.000 2.170 167 W HA 0.278 4.952 4.660 0.023 0.000 0.342 167 W C 1.620 177.642 176.519 -0.827 0.000 1.294 167 W CA 0.272 57.161 57.345 -0.760 0.000 1.246 167 W CB 0.355 29.130 29.460 -1.142 0.000 1.156 167 W HN 0.275 nan 8.180 nan 0.000 0.572 168 E N 0.563 120.426 120.200 -0.561 0.000 2.118 168 E HA -0.282 4.083 4.350 0.026 0.000 0.195 168 E C 1.988 178.141 176.600 -0.745 0.000 0.992 168 E CA 1.652 57.579 56.400 -0.787 0.000 0.804 168 E CB -0.318 29.112 29.700 -0.450 0.000 0.741 168 E HN 0.656 nan 8.360 nan 0.000 0.458 169 H N -0.542 118.277 119.070 -0.417 0.000 2.518 169 H HA 0.094 4.667 4.556 0.029 0.000 0.289 169 H C 1.732 176.801 175.328 -0.431 0.000 1.051 169 H CA 0.812 56.617 56.048 -0.406 0.000 1.280 169 H CB -0.034 29.358 29.762 -0.616 0.000 1.380 169 H HN 0.105 nan 8.280 nan 0.000 0.566 170 A N 0.757 123.275 122.820 -0.504 0.000 2.167 170 A HA -0.035 4.301 4.320 0.026 0.000 0.214 170 A C 1.357 178.811 177.584 -0.217 0.000 1.151 170 A CA 0.901 52.762 52.037 -0.293 0.000 0.735 170 A CB -0.511 18.319 19.000 -0.284 0.000 0.802 170 A HN 0.769 nan 8.150 nan 0.000 0.467 171 Y N -7.714 112.407 120.300 -0.298 0.000 2.532 171 Y HA 0.297 4.882 4.550 0.057 0.000 0.282 171 Y C 1.495 177.416 175.900 0.034 0.000 1.013 171 Y CA -0.515 57.443 58.100 -0.237 0.000 1.159 171 Y CB -0.292 37.706 38.460 -0.771 0.000 1.393 171 Y HN -0.014 nan 8.280 nan 0.000 0.580 172 Y N 1.873 121.988 120.300 -0.309 0.000 2.207 172 Y HA -0.181 4.388 4.550 0.032 0.000 0.287 172 Y C 2.080 177.996 175.900 0.028 0.000 1.156 172 Y CA 2.317 60.354 58.100 -0.104 0.000 1.182 172 Y CB -0.137 38.191 38.460 -0.219 0.000 0.979 172 Y HN 0.224 nan 8.280 nan 0.000 0.521 173 L N -0.490 120.828 121.223 0.159 0.000 2.131 173 L HA -0.265 4.090 4.340 0.026 0.000 0.210 173 L C 2.467 179.360 176.870 0.039 0.000 1.092 173 L CA 1.769 56.677 54.840 0.113 0.000 0.759 173 L CB -0.378 41.746 42.059 0.108 0.000 0.903 173 L HN 0.334 nan 8.230 nan 0.000 0.435 174 Q N -1.244 118.574 119.800 0.029 0.000 2.274 174 Q HA -0.079 4.277 4.340 0.026 0.000 0.198 174 Q C 1.690 177.542 176.000 -0.248 0.000 0.955 174 Q CA 0.772 56.496 55.803 -0.131 0.000 0.859 174 Q CB 0.167 28.796 28.738 -0.182 0.000 0.956 174 Q HN 0.425 nan 8.270 nan 0.000 0.516 175 Y N 0.846 121.174 120.300 0.046 0.000 2.457 175 Y HA 0.100 4.675 4.550 0.043 0.000 0.263 175 Y C 0.491 176.318 175.900 -0.121 0.000 1.164 175 Y CA -0.238 57.873 58.100 0.019 0.000 1.274 175 Y CB 0.542 39.056 38.460 0.090 0.000 1.097 175 Y HN -0.018 nan 8.280 nan 0.000 0.523 176 K N 0.077 120.349 120.400 -0.214 0.000 1.867 176 K HA -0.343 3.993 4.320 0.026 0.000 0.140 176 K C 0.974 177.053 176.600 -0.869 0.000 1.408 176 K CA 1.619 57.419 56.287 -0.810 0.000 0.461 176 K CB -1.699 30.557 32.500 -0.407 0.000 0.594 176 K HN 0.489 nan 8.250 nan 0.000 0.888 177 N N 2.269 120.666 118.700 -0.504 0.000 2.520 177 N HA -0.134 4.622 4.740 0.026 0.000 0.185 177 N C 0.190 175.714 175.510 0.023 0.000 1.068 177 N CA 1.041 54.063 53.050 -0.046 0.000 0.911 177 N CB -0.217 38.310 38.487 0.066 0.000 0.961 177 N HN 0.411 nan 8.380 nan 0.000 0.446 178 D N 1.725 122.118 120.400 -0.012 0.000 2.600 178 D HA 0.036 4.691 4.640 0.026 0.000 0.226 178 D C 1.259 177.479 176.300 -0.134 0.000 1.119 178 D CA -0.224 53.769 54.000 -0.012 0.000 1.051 178 D CB -0.035 40.802 40.800 0.061 0.000 1.106 178 D HN 0.221 nan 8.370 nan 0.000 0.491 179 R N 1.362 121.687 120.500 -0.292 0.000 2.096 179 R HA -0.116 4.240 4.340 0.026 0.000 0.235 179 R C 1.938 178.035 176.300 -0.338 0.000 1.127 179 R CA 1.513 57.238 56.100 -0.624 0.000 0.968 179 R CB -0.262 29.715 30.300 -0.538 0.000 0.861 179 R HN 0.408 nan 8.270 nan 0.000 0.440 180 G N -0.223 108.463 108.800 -0.189 0.000 2.476 180 G HA2 -0.282 3.693 3.960 0.026 0.000 0.218 180 G HA3 -0.282 3.693 3.960 0.026 0.000 0.218 180 G C 1.430 176.269 174.900 -0.101 0.000 1.164 180 G CA 1.068 46.098 45.100 -0.117 0.000 0.768 180 G HN 0.366 nan 8.290 nan 0.000 0.560 181 S N -0.382 115.267 115.700 -0.085 0.000 2.383 181 S HA -0.094 4.392 4.470 0.026 0.000 0.227 181 S C 1.922 176.362 174.600 -0.267 0.000 1.026 181 S CA 1.109 59.285 58.200 -0.040 0.000 0.981 181 S CB -0.391 62.891 63.200 0.137 0.000 0.818 181 S HN 0.554 nan 8.310 nan 0.000 0.472 182 Y N 2.818 122.653 120.300 -0.776 0.000 2.128 182 Y HA -0.187 4.379 4.550 0.026 0.000 0.284 182 Y C 2.110 177.786 175.900 -0.372 0.000 1.154 182 Y CA 1.217 58.705 58.100 -1.020 0.000 1.149 182 Y CB -0.798 37.066 38.460 -0.993 0.000 0.976 182 Y HN 0.029 nan 8.280 nan 0.000 0.505 183 V N 0.590 120.210 119.914 -0.490 0.000 2.287 183 V HA -0.297 3.838 4.120 0.026 0.000 0.248 183 V C 2.298 178.366 176.094 -0.044 0.000 1.053 183 V CA 2.289 64.357 62.300 -0.387 0.000 1.027 183 V CB -0.773 30.925 31.823 -0.209 0.000 0.646 183 V HN 0.307 nan 8.190 nan 0.000 0.447 184 E N 0.568 120.805 120.200 0.061 0.000 2.058 184 E HA -0.198 4.168 4.350 0.026 0.000 0.194 184 E C 2.028 178.781 176.600 0.254 0.000 0.997 184 E CA 1.785 58.335 56.400 0.250 0.000 0.801 184 E CB -0.361 29.430 29.700 0.152 0.000 0.746 184 E HN 0.682 nan 8.360 nan 0.000 0.450 185 N N -0.934 117.849 118.700 0.139 0.000 2.188 185 N HA -0.126 4.629 4.740 0.026 0.000 0.184 185 N C 1.128 176.676 175.510 0.063 0.000 1.018 185 N CA 0.996 54.172 53.050 0.210 0.000 0.858 185 N CB -0.284 38.461 38.487 0.430 0.000 0.989 185 N HN 0.288 nan 8.380 nan 0.000 0.426 186 W N 0.416 121.567 121.300 -0.248 0.000 2.331 186 W HA -0.187 4.474 4.660 0.001 0.000 0.291 186 W C 0.916 177.249 176.519 -0.309 0.000 1.214 186 W CA 1.060 58.193 57.345 -0.353 0.000 1.228 186 W CB -0.544 28.535 29.460 -0.634 0.000 1.135 186 W HN 0.154 nan 8.180 nan 0.000 0.537 187 W N 0.798 121.981 121.300 -0.195 0.000 2.387 187 W HA -0.207 4.436 4.660 -0.028 0.000 0.272 187 W C 1.971 178.261 176.519 -0.381 0.000 1.224 187 W CA 1.104 58.250 57.345 -0.332 0.000 1.210 187 W CB -0.728 28.718 29.460 -0.024 0.000 1.125 187 W HN -0.143 nan 8.180 nan 0.000 0.572 188 N N -0.023 118.517 118.700 -0.267 0.000 2.467 188 N HA -0.059 4.696 4.740 0.026 0.000 0.184 188 N C 1.310 176.522 175.510 -0.497 0.000 1.106 188 N CA 1.416 54.189 53.050 -0.462 0.000 0.892 188 N CB 0.078 37.959 38.487 -1.010 0.000 0.969 188 N HN 0.253 nan 8.380 nan 0.000 0.454 189 V N -3.263 116.343 119.914 -0.514 0.000 3.346 189 V HA 0.290 4.426 4.120 0.026 0.000 0.309 189 V C 0.564 176.343 176.094 -0.526 0.000 1.457 189 V CA -0.344 61.702 62.300 -0.423 0.000 1.069 189 V CB -0.062 31.581 31.823 -0.299 0.000 0.944 189 V HN -0.262 nan 8.190 nan 0.000 0.449 190 V N 3.338 122.822 119.914 -0.716 0.000 2.529 190 V HA 0.156 4.292 4.120 0.026 0.000 0.292 190 V C 0.703 176.424 176.094 -0.623 0.000 1.028 190 V CA 0.483 62.253 62.300 -0.884 0.000 1.074 190 V CB 0.465 31.560 31.823 -1.212 0.000 0.958 190 V HN 0.621 nan 8.190 nan 0.000 0.481 191 N N 4.515 122.916 118.700 -0.499 0.000 2.663 191 N HA 0.120 4.876 4.740 0.026 0.000 0.250 191 N C 0.509 175.871 175.510 -0.248 0.000 1.129 191 N CA -0.188 52.703 53.050 -0.264 0.000 0.995 191 N CB 0.153 38.554 38.487 -0.142 0.000 1.324 191 N HN 0.700 nan 8.380 nan 0.000 0.512 192 W N 1.304 122.563 121.300 -0.068 0.000 2.465 192 W HA -0.044 4.625 4.660 0.015 0.000 0.268 192 W C 1.442 177.937 176.519 -0.040 0.000 1.242 192 W CA -0.089 57.225 57.345 -0.051 0.000 1.248 192 W CB 0.385 29.802 29.460 -0.072 0.000 1.118 192 W HN 0.410 nan 8.180 nan 0.000 0.587 193 D N -0.118 120.370 120.400 0.146 0.000 2.117 193 D HA -0.218 4.437 4.640 0.026 0.000 0.198 193 D C 1.773 178.106 176.300 0.054 0.000 0.982 193 D CA 1.571 55.621 54.000 0.083 0.000 0.828 193 D CB -0.703 40.127 40.800 0.049 0.000 0.967 193 D HN 0.216 nan 8.370 nan 0.000 0.464 194 D N 0.599 121.013 120.400 0.023 0.000 2.097 194 D HA -0.126 4.530 4.640 0.026 0.000 0.195 194 D C 2.094 178.404 176.300 0.017 0.000 0.989 194 D CA 0.878 54.882 54.000 0.007 0.000 0.827 194 D CB 0.256 41.044 40.800 -0.019 0.000 0.966 194 D HN -0.010 nan 8.370 nan 0.000 0.456 195 V N 0.944 120.867 119.914 0.015 0.000 2.343 195 V HA -0.224 3.911 4.120 0.026 0.000 0.247 195 V C 2.545 178.704 176.094 0.109 0.000 1.051 195 V CA 2.036 64.374 62.300 0.062 0.000 1.036 195 V CB -0.694 31.171 31.823 0.069 0.000 0.654 195 V HN 0.205 nan 8.190 nan 0.000 0.451 196 E N 0.873 121.150 120.200 0.128 0.000 2.058 196 E HA -0.233 4.133 4.350 0.026 0.000 0.194 196 E C 2.158 178.780 176.600 0.035 0.000 0.997 196 E CA 1.698 58.150 56.400 0.087 0.000 0.801 196 E CB -0.260 29.487 29.700 0.079 0.000 0.746 196 E HN 0.552 nan 8.360 nan 0.000 0.450 197 K N -0.193 120.224 120.400 0.028 0.000 2.057 197 K HA -0.104 4.232 4.320 0.026 0.000 0.207 197 K C 2.426 179.021 176.600 -0.009 0.000 1.049 197 K CA 1.514 57.804 56.287 0.006 0.000 0.931 197 K CB -0.145 32.360 32.500 0.009 0.000 0.714 197 K HN 0.056 nan 8.250 nan 0.000 0.440 198 R N 0.551 121.052 120.500 0.001 0.000 2.081 198 R HA -0.137 4.219 4.340 0.026 0.000 0.235 198 R C 2.365 178.634 176.300 -0.050 0.000 1.131 198 R CA 1.119 57.214 56.100 -0.010 0.000 0.960 198 R CB -0.436 29.873 30.300 0.015 0.000 0.856 198 R HN 0.111 nan 8.270 nan 0.000 0.436 199 L N 1.658 122.858 121.223 -0.038 0.000 2.046 199 L HA -0.157 4.199 4.340 0.026 0.000 0.208 199 L C 1.743 178.497 176.870 -0.193 0.000 1.077 199 L CA 1.825 56.598 54.840 -0.111 0.000 0.747 199 L CB -0.355 41.697 42.059 -0.012 0.000 0.896 199 L HN 0.121 nan 8.230 nan 0.000 0.432 200 E N -0.947 119.191 120.200 -0.104 0.000 2.058 200 E HA -0.260 4.105 4.350 0.026 0.000 0.194 200 E C 2.152 178.679 176.600 -0.122 0.000 0.997 200 E CA 1.443 57.785 56.400 -0.097 0.000 0.801 200 E CB -0.151 29.521 29.700 -0.047 0.000 0.746 200 E HN 0.558 nan 8.360 nan 0.000 0.450 201 Q N 0.011 119.748 119.800 -0.105 0.000 2.084 201 Q HA -0.141 4.215 4.340 0.026 0.000 0.202 201 Q C 2.248 178.159 176.000 -0.148 0.000 0.978 201 Q CA 1.406 57.155 55.803 -0.091 0.000 0.844 201 Q CB -0.446 28.261 28.738 -0.052 0.000 0.898 201 Q HN 0.273 nan 8.270 nan 0.000 0.426 202 A N 1.066 123.731 122.820 -0.259 0.000 1.883 202 A HA -0.167 4.169 4.320 0.026 0.000 0.217 202 A C 2.316 179.528 177.584 -0.620 0.000 1.186 202 A CA 1.301 53.069 52.037 -0.448 0.000 0.624 202 A CB -0.863 17.715 19.000 -0.704 0.000 0.822 202 A HN 0.320 nan 8.150 nan 0.000 0.444 203 L N -0.199 120.621 121.223 -0.671 0.000 2.043 203 L HA -0.252 4.103 4.340 0.026 0.000 0.212 203 L C 2.260 179.075 176.870 -0.092 0.000 1.075 203 L CA 1.508 56.148 54.840 -0.333 0.000 0.752 203 L CB -0.591 41.354 42.059 -0.189 0.000 0.891 203 L HN 0.399 nan 8.230 nan 0.000 0.432 204 N N -0.741 117.904 118.700 -0.091 0.000 2.290 204 N HA -0.084 4.672 4.740 0.026 0.000 0.179 204 N C 1.511 177.020 175.510 -0.002 0.000 1.016 204 N CA 0.945 53.978 53.050 -0.029 0.000 0.871 204 N CB -0.204 38.264 38.487 -0.031 0.000 0.987 204 N HN 0.366 nan 8.380 nan 0.000 0.431 205 N N 0.313 119.007 118.700 -0.010 0.000 2.482 205 N HA 0.157 4.913 4.740 0.026 0.000 0.179 205 N C 1.559 177.111 175.510 0.070 0.000 1.039 205 N CA 0.451 53.513 53.050 0.021 0.000 0.884 205 N CB 0.103 38.595 38.487 0.008 0.000 1.113 205 N HN 0.085 nan 8.380 nan 0.000 0.440 206 A N 1.919 124.811 122.820 0.120 0.000 1.858 206 A HA -0.150 4.186 4.320 0.026 0.000 0.216 206 A C 2.188 179.947 177.584 0.292 0.000 1.190 206 A CA 1.506 53.695 52.037 0.253 0.000 0.617 206 A CB -0.452 18.794 19.000 0.410 0.000 0.827 206 A HN 0.219 nan 8.150 nan 0.000 0.443 207 K N -0.277 120.288 120.400 0.274 0.000 2.026 207 K HA -0.077 4.259 4.320 0.026 0.000 0.208 207 K C -1.363 175.331 176.600 0.157 0.000 1.048 207 K CA 1.236 57.655 56.287 0.220 0.000 0.929 207 K CB -0.671 31.937 32.500 0.181 0.000 0.713 207 K HN 0.377 nan 8.250 nan 0.000 0.439 208 P HA -0.008 nan 4.420 nan 0.000 0.237 208 P C -0.157 177.158 177.300 0.024 0.000 1.723 208 P CA 0.441 63.577 63.100 0.061 0.000 0.882 208 P CB 0.381 32.108 31.700 0.045 0.000 1.810 209 L N -1.930 119.303 121.223 0.016 0.000 3.066 209 L HA 0.314 4.669 4.340 0.026 0.000 0.272 209 L C 1.193 177.882 176.870 -0.301 0.000 1.101 209 L CA 0.891 55.641 54.840 -0.149 0.000 1.022 209 L CB 0.224 42.173 42.059 -0.183 0.000 1.600 209 L HN -0.219 nan 8.230 nan 0.000 0.559 210 Y N -0.874 119.453 120.300 0.045 0.000 2.664 210 Y HA 0.395 4.961 4.550 0.026 0.000 0.278 210 Y C 0.447 176.365 175.900 0.030 0.000 1.130 210 Y CA -0.336 57.786 58.100 0.037 0.000 1.260 210 Y CB 0.405 38.888 38.460 0.038 0.000 1.369 210 Y HN -0.228 nan 8.280 nan 0.000 0.499 211 L N 3.405 124.742 121.223 0.190 0.000 2.312 211 L HA 0.325 4.681 4.340 0.026 0.000 0.287 211 L C -0.898 176.015 176.870 0.072 0.000 1.091 211 L CA -0.343 54.564 54.840 0.112 0.000 0.846 211 L CB -0.084 42.032 42.059 0.094 0.000 1.219 211 L HN 0.128 nan 8.230 nan 0.000 0.439 212 L N 0.000 121.257 121.223 0.057 0.000 2.949 212 L HA 0.000 4.356 4.340 0.026 0.000 0.249 212 L CA 0.000 54.862 54.840 0.037 0.000 0.813 212 L CB 0.000 42.074 42.059 0.024 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502